| SpectraBase Spectrum ID |
6kkCMmBWNmQ |
| Name |
PE O-22:3_21:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
821.629841169 u |
| Formula |
C48H88NO7P |
| InChI |
InChI=1S/C48H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49)56-48(50)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22-24,47H,3-10,12,15,18,21,25-46,49H2,1-2H3,(H,51,52)/b13-11-,16-14-,19-17-,22-20-,24-23- |
| InChIKey |
HEZOMGUGPWCCEF-YVDHCIJHNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
